Simplice Koudjina

Title : Computational optoelectronic design and charge transport properties of benzodifuran (BDF) isomers for organic electronic devices

Abstract:

The primary goal of this work is provide a comprehensive analysis of charge transport and optoelectronic characteristics of all the isomers of Benzodifuran (BDF) for organic electronic devices in order to suggest qualified materials/candidates for organic photovoltaic devices. Density functional theory (DFT) calculations were performed for all possible isomers of BDF and results are compared with corresponding experimental known isomers. Time Dependent-Density Functional Theory (TD-DFT) is used for the calculation of the absorption and HOMO-LUMO energy levels. To characterize the electronic charge transport state in these isomers, the ionization potentials (IP), reorganization energies (hole and electron), and electron affinities (EA) of all the isomers are investigated. Comparatively, all the BDF isomers are having low electron and hole reorganization energies ( and) and hence they can be used in the organic electronic material fabrication.

Keywords: Benzodifuran (BDF), Reorganization energy (λ), Charge Transport, TD-DFT.

Biography:

Dr. Simplice Koudjina has working as an Assistant Professor in Computational Chemistry and Molecular Modeling for Organic Electronic Nanotechnology Applications at National University of Sciences, Technology, Engineering and Mathematics (UNSTIM) in BENIN, where he works since 2018. In 2016, he holds a Ph.D degree in Theoretical Chemistry and Molecular Surface Modeling at the University of Abomey-Calavi in Benin and M.Sc in Nanotechnology (2013) at University of Namur in Belgium. He then joined the research group of Professor Guy Atohoun in the Unit of Theoretical Chemistry and Molecular Modeling (UCT2M) at University of Abomey-Calavi (UAC) in Benin. In 2022, he has obtained a PostDoc research stay in the group of Professor Prabhakar Chetti in Department of Chemistry at National Institute of Technology (NIT) Kurukshtra–India. In 2023, he took part in several international conferences in France, USA, India, South Africa and Morocco, in the fields of Chemical Engineering and Organic Electronics Photovoltaic Devices. His field of expertise is Computational Theoretical Chemistry and Molecular Surface Modeling for Organic Electronic Nanotechnology Applications. He has published more than 25 high research articles in impact factor journals exposed on his ORCID and GoogleScholar.